Energy density in density functional theory: Application to crystalline defects and surfaces

Details Energy density in density functional theory: Application to crystalline defects and surfaces Energy density in density functional theory: Application to crystalline defects and surfaces

2010-11-21

arxiv.org/abs/1011.4683v1

Phys. Rev. B 83, 115113 (2011)

Physics

Condensed Matter

Materials Science

25 pages, 6 figures

Scientific paper

10.1103/PhysRevB.83.115113

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a gauge transformation, and we show that unique atomic energies can be calculated by integrating over Bader and charge-neutral volumes for each atom. Numerically, we implement the energy density method in the framework of the Vienna ab initio simulation package (VASP) for both norm-conserving and ultrasoft pseudopotentials and the projector augmented wave method, and use a weighted integration algorithm to integrate the volumes. The surface energies and point defect energies can be calculated by integrating the energy density over the surface region and the defect region, respectively. We compute energies for several surfaces and defects: the (110) surface energy of GaAs, the mono-vacancy formation energies of Si, the (100) surface energy of Au, and the interstitial formation energy of O in the hexagonal close-packed Ti crystal. The surface and defect energies calculated using our method agree with size-converged calculations of the difference between the total energies of the system with and without the defect. Moreover, the convergence of the defect energies with size can be found from a single calculation.

Affiliated with

Also associated with

No associations

Rating

Energy density in density functional theory: Application to crystalline defects and surfaces does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Energy density in density functional theory: Application to crystalline defects and surfaces, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Energy density in density functional theory: Application to crystalline defects and surfaces will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-221529